DFT study on the preactivation reaction of a palladium catalyst precursor in phosphine-free Heck reactions |
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Authors: | Svetlana Marković Zorica D Petrović Vladimir Petrović |
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Institution: | (1) Faculty of Science, University of Kragujevac, 34000 Kragujevac, Serbia |
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Abstract: | Abstract The mechanism of the preactivation process of trans-dichlorobis(diethanolamine-N)palladium(II) complex is investigated using density functional theory. The role of diethanolamine (a solvent for the reaction
in the absence of a strong base) and acetonitrile (solvent for the reaction in the presence of a strong base) is analyzed
by using a discrete model. The Onsager model is applied to assess the effect of the bulk medium. Both models show that diethanolamine
activates the complex and thus is a better suited solvent for the Heck reactions of the investigated complex.
Graphical abstract
![MediaObjects/706_2008_72_Figa_HTML.gif](/content/u36x92801gg8m312/MediaObjects/706_2008_72_Figa_HTML.gif) |
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Keywords: | Reaction mechanisms Quantum chemical calculations Trans-[PdCl2(DEA)2] Solvent effects |
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